N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide

C22H18FN3O2S2 — CID 41319090

About N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 41319090) has the molecular formula C22H18FN3O2S2 and a molecular weight of 439.54 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 41319090
• Molecular Formula: C22H18FN3O2S2
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.08
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
• SMILES: COc1ccc(SCC(=O)N(Cc2cccnc2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C22H18FN3O2S2/c1-28-17-5-7-18(8-6-17)29-14-21(27)26(13-15-3-2-10-24-12-15)22-25-19-9-4-16(23)11-20(19)30-22/h2-12H,13-14H2,1H3
• InChIKey: TXXCQDVLNKDHTL-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide (CID 41319090) is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(SCC(=O)N(Cc2cccnc2)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is TXXCQDVLNKDHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S2/c1-28-17-5-7-18(8-6-17)29-14-21(27)26(13-15-3-2-10-24-12-15)22-25-19-9-4-16(23)11-20(19)30-22/h2-12H,13-14H2,1H3.

What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 439.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 41319090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).